3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

C12H15N3O4S — CID 76906299

IUPAC3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C12H15N3O4S/c16-12(17)7-6-10-4-3-5-11(13-10)14-20(18,19)15-8-1-2-9-15/h3-7H,1-2,8-9H2,(H,13,14)(H,16,17)
InChIKeyWGAPVWDYUZGTJR-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.93
Rot. Bonds5

About 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 76906299) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID76906299
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C12H15N3O4S/c16-12(17)7-6-10-4-3-5-11(13-10)14-20(18,19)15-8-1-2-9-15/h3-7H,1-2,8-9H2,(H,13,14)(H,16,17)
InChIKeyWGAPVWDYUZGTJR-UHFFFAOYSA-N
XLogP0.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971386
N-(6-chloro-2-pyridinyl)piperidine-1-sulfonamide
CID 104821271
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
N-(6-bromo-2-pyridinyl)azepane-1-sulfonamide
CID 43520623
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114816709
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76988941
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
3-[6-(1H-imidazol-5-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77021340
3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
CID 77021109
4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid
CID 91176008

Frequently Asked Questions

What is the IUPAC name of 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 76906299) is 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NS(=O)(=O)N2CCCC2)n1.
What is the InChIKey of 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is WGAPVWDYUZGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-12(17)7-6-10-4-3-5-11(13-10)14-20(18,19)15-8-1-2-9-15/h3-7H,1-2,8-9H2,(H,13,14)(H,16,17).
What are the key properties of 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76906299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).